ALCHEMICAL_CHANGE

Controls the calculation of delta free energies with the alchemical change method. [Edit on GitHub]

Keywords

EPS_CONV: real = 1.00000000E-002

Usage: EPS_CONV

Set the relative tolerance for the convergence of the free energy derivative [Edit on GitHub]

NEQUIL_STEPS: integer = 0

Usage: NEQUIL_STEPS

Set the number of equilibration steps, skipped to compute averages [Edit on GitHub]

PARAMETER: string

Usage: PARAMETERS k

Defines the perturbing parameter of the alchemical change transformation [Edit on GitHub]

WEIGHTING_FUNCTION: string = 0

Usage: WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))

Specifies the weighting function (umbrella potential, part of the mixing function) [Edit on GitHub]